Fast transport of water molecules across carbon nanotubes induced by static electric fields

Zhang, Qilin; Yang, Rong-Yao

doi:10.1016/j.cplett.2015.11.061

Cited by 12 publications

(4 citation statements)

References 48 publications

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“…For narrow CNTs with single-file TIP3P waters, 262 water permeation was substantially reduced for high E-field intensities of 2–3 V/nm perpendicular to the pore axis. Pressure-driven flow of TIP3P water along a (6,6) CNT 263 was shown to be modulated by a 1 V/nm field. By varying the angle of the field relative to the pore, it was shown that a field along z (the nanopore axis) gave a 4-fold increase in water flux, while a field along x gave approximately zero flux.…”

Section: Nonbiological Nanoporesmentioning

confidence: 99%

“… 383 Pulsed E-fields have been shown to influence the histidine side chain (see above) conformation. 384 Interestingly, THz fields have been shown to influence water permeability in CNTs via the breaking of hydrogen bonds, 263 and E-fields have been shown to have effects on water dipole alignment in cyclic peptide nanotube pores (see above). 385 Brief E-field pulses both perpendicular to 386 and axial to 387 the AQP pore have been shown to have effects on water diffusivity and on pore-lining side chain conformations.…”

Section: Aquaporins and Related Water And Polar Solute Poresmentioning

confidence: 99%

“…265 THz E-fields and enhanced water flow have also been explored. 263 Looking beyond single CNTs, Kalra et al employed MD simulations of a two-compartment system in which, driven by the osmotic imbalance, water flowed from a pure-water compartment into a salt solution through two membranes formed entirely by stacked CNTs. 266 These enabled single-file water flow in an almost frictionless fashion.…”

Section: Cntsmentioning

confidence: 99%

“…Fluctuating E-fields may also have an effect: positioning a vibrational charge outside a CNT pore can increase water flux due to changes in the hydrogen bonds . THz E-fields and enhanced water flow have also been explored …”

Section: Nonbiological Nanoporesmentioning

confidence: 99%

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Water in Nanopores and Biological Channels: A Molecular Simulation Perspective

2020

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This Review explores the dynamic behavior of water within nanopores and biological channels in lipid bilayer membranes. We focus on molecular simulation studies, alongside selected structural and other experimental investigations. Structures of biological nanopores and channels are reviewed, emphasizing those high-resolution crystal structures, which reveal water molecules within the transmembrane pores, which can be used to aid the interpretation of simulation studies. Different levels of molecular simulations of water within nanopores are described, with a focus on molecular dynamics (MD). In particular, models of water for MD simulations are discussed in detail to provide an evaluation of their use in simulations of water in nanopores. Simulation studies of the behavior of water in idealized models of nanopores have revealed aspects of the organization and dynamics of nanoconfined water, including wetting/dewetting in narrow hydrophobic nanopores. A survey of simulation studies in a range of nonbiological nanopores is presented, including carbon nanotubes, synthetic nanopores, model peptide nanopores, track-etched nanopores in polymer membranes, and hydroxylated and functionalized nanoporous silica. These reveal a complex relationship between pore size/geometry, the nature of the pore lining, and rates of water transport. Wider nanopores with hydrophobic linings favor water flow whereas narrower hydrophobic pores may show dewetting. Simulation studies over the past decade of the behavior of water in a range of biological nanopores are described, including porins and β-barrel protein nanopores, aquaporins and related polar solute pores, and a number of different classes of ion channels. Water is shown to play a key role in proton transport in biological channels and in hydrophobic gating of ion channels. An overall picture emerges, whereby the behavior of water in a nanopore may be predicted as a function of its hydrophobicity and radius. This informs our understanding of the functions of diverse channel structures and will aid the design of novel nanopores. Thus, our current level of understanding allows for the design of a nanopore which promotes wetting over dewetting or vice versa. However, to design a novel nanopore, which enables fast, selective, and gated flow of water de novo would remain challenging, suggesting a need for further detailed simulations alongside experimental evaluation of more complex nanopore systems.

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Section: Nonbiological Nanoporesmentioning

confidence: 99%